GENERAL INFO

Title: 000202728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1235.11584710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0304 -0.0292 1.0718 4.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0738 -133.4352 -146.1810 11.3916 -9.1945 -0.6552

JOB |

Energies

Energy Value Units
SCF Done: -1235.11582202 Eh
Zero-point correction 0.338428 Eh
Thermal correction to Energy 0.362207 Eh
Thermal correction to Enthalpy 0.363151 Eh
Thermal correction to Gibbs Free Energy 0.285815 Eh
Sum of electronic and zero-point Energies -1234.777394 Eh
Sum of electronic and thermal Energies -1234.753615 Eh
Sum of electronic and thermal Enthalpies -1234.752671 Eh
Sum of electronic and thermal Free Energies -1234.830007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0749 0.1953 0.8654 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9878 -134.3510 -146.7823 10.1341 -9.2107 -0.5310

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